1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone

C13H21BrN4O2 — CID 56785500

IUPAC1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-10-13(14)11(2)18(15-10)9-16-4-6-17(7-5-16)12(19)8-20-3/h4-9H2,1-3H3
InChIKeyYWTUMPJWPFNZRU-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.01
Rot. Bonds4

About 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone

1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 56785500) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID56785500
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-10-13(14)11(2)18(15-10)9-16-4-6-17(7-5-16)12(19)8-20-3/h4-9H2,1-3H3
InChIKeyYWTUMPJWPFNZRU-UHFFFAOYSA-N
XLogP1.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone (CID 56785500) is 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is YWTUMPJWPFNZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-10-13(14)11(2)18(15-10)9-16-4-6-17(7-5-16)12(19)8-20-3/h4-9H2,1-3H3.
What are the key properties of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 345.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 56785500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).